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Chemical ID: 7189946
Chemical ID:
7189946
Name [?]:
1-(2-methoxyethyl)-4-(4-methoxy-3-methyl-benzoyl)-5-(3-nitrophenyl)-pyrrolidine-2,3-dione
SMILES [?]:
Cc1cc(ccc1OC)C(=O)C2C(N(C(=O)C2=O)CCOC)c3cccc(c3)[N+](=O)[O-]
InChi [?]:
InChI=1/C22H22N2O7/c1-13-11-15(7-8-17(13)31-3)20(25)18-19(14-5-4-6-16(12-14)24(28)29)23(9-10-30-2)22(27)21(18)26/h4-8,11-12,18-19H,9-10H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,22,9,25,24,26,5,6,19,20,3,28,2,23,4,27,7,12,13,10,17,15,14,29,11,18,16,30,31,21,8/E:(28,29)/CRV:24.5/rA:31cCCCCCCCOCCOCCNCOCOCCOCCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s4;d10;s10;s12;s13;s14;d15;s12s15;d17;s14;s19;s20;s21;s13;s23;d24;s25;d26;d23s27;s27;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22N2O7 |
All Atoms: | 53 |
Heavy Atoms: | 31 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 3.15794 |
Area: | 652.269 |
Solvation: | -13.1488 |
Coulombic: | -58.4031 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 426.419 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 9 |
XLogP: | 1.73 |
LogP (Chemaxon): | 2.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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